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NCID-ZINC01588401

 MMsINC code: MMs02243940
Type: Neutral
Formula: C24H28N2O
SMILES:   O1C2C(N(c3c(cccc3)C2(C)C)C)=CC12N(c1c(cccc1)C2(C)C)C
InChI:   InChI=1/C24H28N2O/c1-22(2)16-11-7-9-13-18(16)25(5)20-15-24(27-21(20)22)23(3,4)17-12-8-10-14-19(17)26(24)6/h7-15,21H,1-6H3/t21-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.501 g/mol  logS: -5.12767  SlogP: 4.8206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162571  Sterimol/B1: 2.19542  Sterimol/B2: 2.6081  Sterimol/B3: 6.57983
  Sterimol/B4: 6.96576  Sterimol/L: 16.1337 
 
 Surface and Volume Properties
  Accessible surface: 583.82  Positive charged surface: 394.06  Negative charged surface: 189.76  Volume: 372.5
  Hydrophobic surface: 518.766  Hydrophilic surface: 65.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.